The effect of Electron doping in non magnetic YH3 Leading to Room Temperature Ferromagnetism and Flat Band: Insights from Density functional theory

Abstract

Here, we present the induced room temperature d0ferromagnetism for YH3 doped with B (2 µB per defect magnetic moment) with the aid of Density Functional Theory (DFT) simulations. The prediction of d0 ferromagnetism in non-magnetic YH3 by Generalized Gradient Approximationfunctional has been further confirmed with the help of hybrid HSE06 functional. Interestingly, B doping in the system lead to appearance of flat band which may be attributed due to electron doping in the system. The presence of flat band on the Fermi level may lead to stable ferromagnetism in the system. We found that with a single B atom having impurity concentration of 1.04 at%, YH3 attains 2.0 µB magnetic moment per defect. The partial density of states along with spin-density plot implies that the induced magnetic moment is the result of interaction between the localized 2p, and 4d orbitals of the impurity B and host Y atoms with doped system satisfying the Stoner criteria for induced ferromagnetism. The presence of ferromagnetism in the system at room temperature has been estimated by calculating the Curie temperature, which is around Tc = 510 K by using mean field approximation. The thermodynamic and dynamic stability of the system at 25GPa has been confirmed with the Ab-initio MD and phonon dispersion. All these outcomes indicate the experimental feasibility of the system as a spintronic device and we also propose that electron doping may be a possible route to design material interesting properties.